3QSF
The first crystal structure of a human telomeric G-quadruplex DNA bound to a metal-containing ligand (a nickel complex)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 105 |
Detector technology | CCD |
Collection date | 2010-06-28 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.48660 |
Spacegroup name | C 2 2 2 |
Unit cell lengths | 44.020, 54.909, 33.691 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 15.000 - 2.400 |
R-factor | 0.2404 |
Rwork | 0.237 |
R-free | 0.32030 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3qsc |
RMSD bond length | 0.014 |
RMSD bond angle | 1.608 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.16) |
Phasing software | PHASER (2.1.4) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 22.010 | 22.010 | 2.430 |
High resolution limit [Å] | 2.308 | 7.290 | 2.310 |
Rmerge | 0.043 | 0.153 | |
Total number of observations | 183 | 658 | |
Number of reflections | 1888 | ||
<I/σ(I)> | 15.1 | 14.8 | 4.6 |
Completeness [%] | 97.4 | 80.5 | 89.8 |
Redundancy | 3.5 | 3.1 | 2.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293.15 | Initial conditions in the 3 ul drop were: 1.25mM quadruplex DNA, 1.25mM ligand, 0.83% PEG (w/v) 10 000, 16.7mM potassium chloride, 16.7mM sodium chloride, 16.7mM lithium sulphate and 20 mM potassium cacodylate buffer at pH 7.0. This was equilibrated against a reservoir well solution of 50% (w/v) PEG 10000 , VAPOR DIFFUSION, HANGING DROP, temperature 293.15K |